return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SOF4 (Sulfur tetrafluoride oxide)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-871.072499
Energy at 298.15K-871.076299
HF Energy-870.087963
Nuclear repulsion energy416.033818
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1468 1358 305.78      
2 A1 841 779 63.19      
3 A1 630 583 7.62      
4 A1 588 544 43.10      
5 A1 194 180 0.02      
6 A2 577 533 0.00      
7 B1 974 902 300.75      
8 B1 582 539 40.68      
9 B1 280 259 0.43      
10 B2 893 826 554.97      
11 B2 665 615 52.37      
12 B2 574 531 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 4132.9 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3824.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/6-311G*
ABC
0.13929 0.10969 0.10707

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.136
O2 0.000 0.000 1.538
F3 0.000 1.582 -0.079
F4 0.000 -1.582 -0.079
F5 1.281 0.000 -0.725
F6 -1.281 0.000 -0.725

Atom - Atom Distances (Å)
  S1 O2 F3 F4 F5 F6
S11.40171.59631.59631.54421.5442
O21.40172.26202.26202.60082.6008
F31.59632.26203.16342.13572.1357
F41.59632.26203.16342.13572.1357
F51.54422.60082.13572.13572.5629
F61.54422.60082.13572.13572.5629

picture of Sulfur tetrafluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 F3 97.757 O2 S1 F4 97.757
O2 S1 F5 123.915 O2 S1 F6 123.915
F3 S1 F4 164.487 F3 S1 F5 85.681
F3 S1 F6 85.681 F4 S1 F5 85.681
F4 S1 F6 85.681 F5 S1 F6 112.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability